Mrv0541 02271201312D          

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M  END
> <DATABASE_ID>
CHEM041646

> <DATABASE_NAME>
chemdb

> <SMILES>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C=C4OCOC4=C3)[C@@H]3CO[C@@H](CO3)C3=CC=C4OCOC4=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H46O22/c37-6-20-25(39)28(42)31(45)34(55-20)49-10-24-27(41)30(44)33(58-35-32(46)29(43)26(40)21(7-38)56-35)36(57-24)54-16-5-19-18(52-12-53-19)4-14(16)23-9-47-22(8-48-23)13-1-2-15-17(3-13)51-11-50-15/h1-5,20-46H,6-12H2/t20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35+,36-/m1/s1

> <INCHI_KEY>
KKJBZOSTUMQZAI-VTBBPSJISA-N

> <FORMULA>
C36H46O22

> <MOLECULAR_WEIGHT>
830.7372

> <EXACT_MASS>
830.248073156

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
78.97105276265528

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-({6-[(2R,5R)-5-(2H-1,3-benzodioxol-5-yl)-1,4-dioxan-2-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-3.392308413

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.31336002400084

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847409944047401

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
313.06

> <JCHEM_REFRACTIVITY>
181.13830000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-({6-[(2R,5R)-5-(2H-1,3-benzodioxol-5-yl)-1,4-dioxan-2-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sesaminol 2-triglucoside

$$$$